(8R)-6-[(E)-[(3-phenoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 196226
• 分子式: C27H22N4O3
• 平均质量: 450.48858
• 单一同位素质量: 450.16919058
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc(Oc3ccccc3)ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2cccc(c2)Oc2ccccc2)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N4O3/c32-26-17-31(28-15-18-7-6-10-20(13-18)34-19-8-2-1-3-9-19)27(33)25-14-22-21-11-4-5-12-23(21)29-24(22)16-30(25)26/h1-13,15,25,29H,14,16-17H2/b28-15+/t25-/m1/s1
• InChIKey: QPOLKXBOBXYNAW-HIWKEIFESA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-[(3-phenoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8R)-6-[(E)-[(3-phenoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164252136
• PubChem CID: 6876012

理论计算性质

• Acid pKa: 15.228612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6476872
• LogD (pH = 7.4): 3.6477258
• Log P: 3.6477265
• 摩尔折射率: 128.4751 cm^3
• 极化性: 50.018482 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds